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CAS 22329-38-0 1-methyl-beta-carboline-3-carboxylic acid molecular structure lightbox
CAS RN: 22329-38-0

1-methyl-beta-carboline-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22329-38-0
  • Purity/Analytical Methods: >99.0%
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22329-38-0 / 1-methyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

Standard CAS: 22329-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22329-38-0
Multi CAS
No
Molecular Formula
C13H10N2O2
Molecular Weight
226.230000
Exact Mass
226.074228
SMILES
CC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2
InChI
InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)
InChIKey
MFEZJNMQTQMDRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
13
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.3
TPSA
65.98

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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